4J06

Crystal structure of hcv ns5b polymerase in complex with 2-{[(5-BROMOTHIOPHEN-2-YL)SULFONYL]AMINO}-4-CHLOROBENZOIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2005-03-21
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	106.500, 108.010, 133.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
Rwork	0.208
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mwv
RMSD bond length	0.005
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.077	0.331
Number of reflections	91689
<I/σ(I)>	15.77	3.42
Completeness [%]	89.0	84.4
Redundancy	4.65	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	284	100 mM MES, 21% PEGmme 5000, 400 mM Ammonium sulfate, 10% glycerol, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 284K